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CHEMDIV-ZINC02954212

MMsINC code: MMs00897789

Type: Neutral
Formula: C15H18ClFN2O2
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCCC)ccc1F
InChI:   InChI=1/C15H18ClFN2O2/c1-2-3-6-18-15(21)10-7-14(20)19(9-10)11-4-5-13(17)12(16)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,18,21)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.772 g/mol  logS: -3.51426  SlogP: 2.7483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187687  Sterimol/B1: 2.93047  Sterimol/B2: 3.28787  Sterimol/B3: 3.9335
  Sterimol/B4: 4.37841  Sterimol/L: 18.9519 
 
 Surface and Volume Properties
  Accessible surface: 555.227  Positive charged surface: 322.663  Negative charged surface: 232.563  Volume: 282.875
  Hydrophobic surface: 455.388  Hydrophilic surface: 99.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.